▎ 摘　　要

Formaldehyde (HCHO) is one kind of common indoor toxic pollutant, the catalytic oxidation degradation of formaldehyde at room temperature is desired. In this work, a new single atomic catalyst (SAC), Al doped graphene, for the catalytic oxidation of HCHO molecules was proposed through density function theory (DFT) calculations. It is found that Al atoms can be adsorbed on graphene stably without aggression. Then HCHO can be effectively oxidized into CO2 and H2O in the presence of O-2 molecules on Al doped graphene with a low energy barrier of 0.82 eV and releasing energy of 2.29 eV with the pathway of HCHO -> HCOOH -> CO -> CO2. The oxidation reaction can happen promptly with reaction time tau= 56.9 s at the speed control step at room temperature. Therefore, this work proposed a high-performance catalyst Al-doped graphene without any noble metal for HCHO oxidation at ambient temperature, and corresponding oxidation pathway and mechanism are also deeply understood. (C) 2020 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.